9-methoxy-N-methyl-7-oxo-3-(4-phenylbutanoyl)-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 628038
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CCCc1ccccc1)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscn1)C)CCN(CC2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C26H30N4O4S/c1-28(16-20-17-35-18-27-20)26(33)25-21-11-12-29(13-14-30(21)24(32)15-22(25)34-2)23(31)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,15,17-18H,6,9-14,16H2,1-2H3
• InChIKey: BTVQQHFJXRARPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-7-oxo-3-(4-phenylbutanoyl)-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-methyl-7-oxo-3-(4-phenylbutanoyl)-N-(1,3-thiazol-4-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-7-oxo-3-(4-phenylbutanoyl)-N-(1,3-thiazol-4-ylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1971233
• LogD (pH = 7.4): 1.1972667
• Log P: 1.1972685
• 摩尔折射率: 136.6802 cm^3
• 极化性: 51.41287 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -3.82
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 7